Dissecting Time-Evolved Conductance Behavior of Single Molecule Junctions by Nonparametric Machine Learning

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Abstract
Improved understanding of charge transport in single molecules is essential for utilizing their potential as circuit components at the nano-size limit. However, reliable analyses of varying tunneling current acquired by break junction experiments remain an ongoing challenge to find molecular features structure-property relationships. In this work, we report on an unsupervised learning approach for investigating molecular signatures in conductance traces. Our hybrid machine learning algorithm compares grids of data in conductance – time domains and judge the similarity without any researcher-crafted parameters to identify fine molecular components that may otherwise be obscured by background fluctuations. We demonstrate its ability for classifying Au–alkanedithiol–Au conductance traces acquired with microfabricated mechanically-controllable break junctions. The unbiased procedure was able to not only judge the presence or absence of the carbon chains in the electrode gap but also to identify multiple conductance states of the molecular tunneling junctions with different conformations. This finding may offer a useful tool for studying single-molecule properties using break junction methods.
Funding Information
  • Japan Society for the Promotion of Science (19H00852, 19K22108)

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